#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316038
loop_
_publ_author_name
'Laura M. Grande'
'Bruce C. Noll'
'Allen G. Oliver'
'W. Robert Scheidt'
_publ_section_title
;
 Dynamics of NO Motion in Solid-State [Co(tetraphenylporphinato)(NO)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6552
_journal_page_last               6557
_journal_paper_doi               10.1021/ic1003462
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C44 H28 Co N5 O'
_chemical_formula_sum            'C44 H28 Co N5 O'
_chemical_formula_weight         701.64
_chemical_melting_point          ?
_chemical_name_common            '[Co(TPP)(NO)]'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4106(19)
_cell_length_b                   13.4106(19)
_cell_length_c                   9.6824(19)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      29.998
_cell_measurement_theta_min      2.147
_cell_volume                     1741.3(5)
_computing_cell_refinement       'APEX2/SAING (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_detector_area_resol_mean 8,33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemans KFFMO2K-90'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25260
_diffrn_reflns_theta_full        30.28
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G.M. (2008) SADABS v.2008/2. Univeristy of Göttingen.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pyramid'
_exptl_crystal_F_000             724
_exptl_crystal_recrystallization_method
'diffusion of methanol into chloroform'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+1.0047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1208
_reflns_number_total             1379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1003462_si_002_4.cif
_cod_data_source_block           lmg0151950m195KCoTPPNO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5072 0.03688(16) Uani 0.50 4 d SP . .
N1 N 0.53596(11) 0.64266(11) 0.5000 0.0423(3) Uani 1 2 d S . .
C11 C 0.31152(13) 0.81551(13) 0.5000 0.0447(4) Uani 1 2 d S . .
C(M1 C 0.36871(14) 0.71937(13) 0.5000 0.0437(4) Uani 1 2 d S . .
C(A2 C 0.47203(14) 0.72340(13) 0.5000 0.0447(4) Uani 1 2 d S . .
C(A1 C 0.31639(13) 0.63040(14) 0.5000 0.0448(4) Uani 1 2 d S . .
C(B1 C 0.20932(14) 0.62495(15) 0.5000 0.0511(5) Uani 1 2 d S . .
H(B1 H 0.1644 0.6797 0.5000 0.061 Uiso 1 2 calc SR . .
C(B2 C 0.52759(15) 0.81538(14) 0.5000 0.0518(5) Uani 1 2 d S . .
H(B2 H 0.5007 0.8809 0.5000 0.062 Uiso 1 2 calc SR . .
N2 N 0.5000 0.5000 0.6980(6) 0.0515(10) Uani 0.50 4 d SP . .
C14 C 0.20455(16) 0.99293(15) 0.5000 0.0610(6) Uani 1 2 d S . .
H14 H 0.1671 1.0530 0.5000 0.073 Uiso 1 2 calc SR . .
C12 C 0.28519(15) 0.86044(13) 0.6215(2) 0.0669(5) Uani 1 1 d . . .
H12 H 0.3036 0.8307 0.7068 0.080 Uiso 1 1 calc R . .
C13 C 0.23163(17) 0.94950(13) 0.6212(2) 0.0752(6) Uani 1 1 d . . .
H13 H 0.2139 0.9801 0.7063 0.090 Uiso 1 1 calc R . .
O1 O 0.4683(7) 0.5463(6) 0.7672(9) 0.0538(18) Uani 0.13 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Co1 Co1 N2 180.000(11) 9_666 . ?
Co1 Co1 N1 87.970(3) 9_666 9_666 ?
N2 Co1 N1 92.030(2) . 9_666 ?
Co1 Co1 N1 87.970(4) 9_666 3_655 ?
N2 Co1 N1 92.030(2) . 3_655 ?
N1 Co1 N1 89.9 9_666 3_655 ?
Co1 Co1 N1 87.970(4) 9_666 11_566 ?
N2 Co1 N1 92.030(2) . 11_566 ?
N1 Co1 N1 89.9 9_666 11_566 ?
N1 Co1 N1 175.940(4) 3_655 11_566 ?
Co1 Co1 N1 87.970(3) 9_666 . ?
N2 Co1 N1 92.030(2) . . ?
N1 Co1 N1 175.940(4) 9_666 . ?
N1 Co1 N1 89.9 3_655 . ?
N1 Co1 N1 89.9 11_566 . ?
Co1 Co1 N2 0.000(9) 9_666 9_666 ?
N2 Co1 N2 180.000(1) . 9_666 ?
N1 Co1 N2 87.970(2) 9_666 9_666 ?
N1 Co1 N2 87.970(2) 3_655 9_666 ?
N1 Co1 N2 87.970(2) 11_566 9_666 ?
N1 Co1 N2 87.970(2) . 9_666 ?
C(A2 N1 C(A1 104.93(15) . 11_566 ?
C(A2 N1 Co1 127.45(12) . . ?
C(A1 N1 Co1 127.56(12) 11_566 . ?
C(A2 N1 Co1 127.45(12) . 9_666 ?
C(A1 N1 Co1 127.56(12) 11_566 9_666 ?
Co1 N1 Co1 4.060(3) . 9_666 ?
C12 C11 C12 118.61(19) . 10_556 ?
C12 C11 C(M1 120.70(10) . . ?
C12 C11 C(M1 120.70(10) 10_556 . ?
C(A1 C(M1 C(A2 122.70(17) . . ?
C(A1 C(M1 C11 118.79(16) . . ?
C(A2 C(M1 C11 118.51(16) . . ?
N1 C(A2 C(M1 126.14(16) . . ?
N1 C(A2 C(B2 110.49(17) . . ?
C(M1 C(A2 C(B2 123.37(17) . . ?
N1 C(A1 C(M1 126.09(16) 3_655 . ?
N1 C(A1 C(B1 110.53(17) 3_655 . ?
C(M1 C(A1 C(B1 123.38(17) . . ?
C(B2 C(B1 C(A1 107.15(16) 3_655 . ?
C(B2 C(B1 H(B1 126.4 3_655 . ?
C(A1 C(B1 H(B1 126.4 . . ?
C(B1 C(B2 C(A2 106.90(16) 11_566 . ?
C(B1 C(B2 H(B2 126.5 11_566 . ?
C(A2 C(B2 H(B2 126.5 . . ?
O1 N2 O1 96.6(11) 4_565 3_655 ?
O1 N2 O1 63.8(6) 4_565 2_665 ?
O1 N2 O1 63.8(6) 3_655 2_665 ?
O1 N2 O1 63.8(6) 4_565 . ?
O1 N2 O1 63.8(6) 3_655 . ?
O1 N2 O1 96.6(11) 2_665 . ?
O1 N2 Co1 131.7(6) 4_565 . ?
O1 N2 Co1 131.7(6) 3_655 . ?
O1 N2 Co1 131.7(6) 2_665 . ?
O1 N2 Co1 131.7(6) . . ?
O1 N2 Co1 131.7(6) 4_565 9_666 ?
O1 N2 Co1 131.7(6) 3_655 9_666 ?
O1 N2 Co1 131.7(6) 2_665 9_666 ?
O1 N2 Co1 131.7(6) . 9_666 ?
Co1 N2 Co1 0.0 . 9_666 ?
C13 C14 C13 119.4(2) . 10_556 ?
C13 C14 H14 120.3 . . ?
C13 C14 H14 120.3 10_556 . ?
C11 C12 C13 120.59(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.41(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N2 O1 O1 58.1(3) . 3_655 ?
N2 O1 O1 58.1(3) . 4_565 ?
O1 O1 O1 89.997(5) 3_655 4_565 ?
N2 O1 O1 41.7(6) . 2_665 ?
O1 O1 O1 44.998(2) 3_655 2_665 ?
O1 O1 O1 44.998(2) 4_565 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 0.1399 9_666 ?
Co1 N2 1.847(5) . ?
Co1 N1 1.9743(15) 9_666 ?
Co1 N1 1.9743(15) 3_655 ?
Co1 N1 1.9743(15) 11_566 ?
Co1 N1 1.9743(15) . ?
Co1 N2 1.987(5) 9_666 ?
N1 C(A2 1.381(2) . ?
N1 C(A1 1.380(2) 11_566 ?
N1 Co1 1.9743(15) 9_666 ?
C11 C12 1.368(2) . ?
C11 C12 1.368(2) 10_556 ?
C11 C(M1 1.500(2) . ?
C(M1 C(A1 1.384(3) . ?
C(M1 C(A2 1.387(3) . ?
C(A2 C(B2 1.441(3) . ?
C(A1 N1 1.380(2) 3_655 ?
C(A1 C(B1 1.438(2) . ?
C(B1 C(B2 1.347(3) 3_655 ?
C(B1 H(B1 0.9500 . ?
C(B2 C(B1 1.347(3) 11_566 ?
C(B2 H(B2 0.9500 . ?
N2 O1 1.007(8) 4_565 ?
N2 O1 1.007(8) 3_655 ?
N2 O1 1.007(8) 2_665 ?
N2 O1 1.007(8) . ?
N2 Co1 1.987(5) 9_666 ?
C14 C13 1.360(2) . ?
C14 C13 1.360(2) 10_556 ?
C14 H14 0.9500 . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O1 O1 1.064(12) 3_655 ?
O1 O1 1.064(12) 4_565 ?
O1 O1 1.505(17) 2_665 ?
